2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide

C25H24Cl2FN3O2S — CID 2401699

About 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide

2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 2401699) has the molecular formula C25H24Cl2FN3O2S and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 2401699
• Molecular Formula: C25H24Cl2FN3O2S
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.10
• IUPAC Name: 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(C[C@@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N(CCC2=CCCCC2)C1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H24Cl2FN3O2S/c26-20-11-10-19(14-21(20)27)30-25-31(13-12-16-4-2-1-3-5-16)24(33)22(34-25)15-23(32)29-18-8-6-17(28)7-9-18/h4,6-11,14,22H,1-3,5,12-13,15H2,(H,29,32)/b30-25-/t22-/m0/s1
• InChIKey: WNUIUDBDERIBQC-XNTIDICGSA-N
• XLogP: 6.98
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (CID 2401699) is 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is O=C(C[C@@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N(CCC2=CCCCC2)C1=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is WNUIUDBDERIBQC-XNTIDICGSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2S/c26-20-11-10-19(14-21(20)27)30-25-31(13-12-16-4-2-1-3-5-16)24(33)22(34-25)15-23(32)29-18-8-6-17(28)7-9-18/h4,6-11,14,22H,1-3,5,12-13,15H2,(H,29,32)/b30-25-/t22-/m0/s1.

What are the key properties of 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?

2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 520.46 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2401699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).